Glycoside
GD009364
Name:
NoneFormula:
C35H36O11N2SSmiles:
COc1ccc(C2C(C#N)=C(S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(c3ccccc3)=C2C(C)=O)cc1Aglycone:
COC(C)=O.COc1ccc(C2C(C#N)=C(S)NC(c3ccccc3)=C2C(C)=O)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.37 |
| AlogP: | 3.84 | Num_rotatable_bonds: | 10 |
| MolWt: | 692.74 | Num_heavy_atoms: | 49 |
| TPSA: | 167.76 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD07345
Formula: C21H18O2N2S
Smiles:
COc1ccc(C2C(C#N)=C(S)NC(c3ccccc3)=C2C(C)=O)cc1| HBA: | 4 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 4.05 | Num_rotatable_bonds: | 4 |
| MolWt: | 362.45 | Num_heavy_atoms: | 26 |
| TPSA: | 62.12 | NumAromaticRings: | 2 |
